4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide

C11H22N2O4S2 — CID 54468511

IUPAC4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide
SMILESCS(=O)(=O)CCC(S)C(=O)NCCN1CCOCC1
InChIInChI=1S/C11H22N2O4S2/c1-19(15,16)9-2-10(18)11(14)12-3-4-13-5-7-17-8-6-13/h10,18H,2-9H2,1H3,(H,12,14)
InChIKeyXGQRLHWGEOPTBI-UHFFFAOYSA-N
MW310.44 g/mol
LogP-0.83
Rot. Bonds7

About 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide

4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide (PubChem CID 54468511) has the molecular formula C11H22N2O4S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide
PubChem CID54468511
Molecular FormulaC11H22N2O4S2
Molecular Weight310.44 g/mol
Exact Mass310.10
IUPAC Name4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide
SMILESCS(=O)(=O)CCC(S)C(=O)NCCN1CCOCC1
InChIInChI=1S/C11H22N2O4S2/c1-19(15,16)9-2-10(18)11(14)12-3-4-13-5-7-17-8-6-13/h10,18H,2-9H2,1H3,(H,12,14)
InChIKeyXGQRLHWGEOPTBI-UHFFFAOYSA-N
XLogP-0.83
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide?
The IUPAC name of 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide (CID 54468511) is 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide.
What is the SMILES notation for 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide?
The canonical SMILES for 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide is CS(=O)(=O)CCC(S)C(=O)NCCN1CCOCC1.
What is the InChIKey of 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide?
The InChIKey is XGQRLHWGEOPTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S2/c1-19(15,16)9-2-10(18)11(14)12-3-4-13-5-7-17-8-6-13/h10,18H,2-9H2,1H3,(H,12,14).
What are the key properties of 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide?
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide has a molecular weight of 310.44 g/mol, XLogP of -0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide is sourced from PubChem (CID 54468511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).